Wall clock time and date at job start Mon Jan 13 2020 18:18:43 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21541 * 1 3 3 N 1.34785 * 119.99854 * 2 1 4 4 C 1.40007 * 119.99886 * 5.28194 * 3 2 1 5 5 C 1.38875 * 120.01837 * 33.33255 * 4 3 2 6 6 C 1.38078 * 119.98248 * 180.02562 * 5 4 3 7 7 C 1.38727 * 120.01750 * 0.25668 * 6 5 4 8 8 O 1.35968 * 119.98225 * 179.72402 * 7 6 5 9 9 C 1.42905 * 117.00075 * 180.02562 * 8 7 6 10 10 C 1.50703 * 109.47046 * 179.97438 * 9 8 7 11 11 N 1.32099 * 126.53008 * 269.68077 * 10 9 8 12 12 N 1.28942 * 107.64114 * 179.87420 * 11 10 9 13 13 N 1.28786 * 108.89122 * 0.39723 * 12 11 10 14 14 N 1.28947 * 108.89189 * 359.75379 * 13 12 11 15 15 C 1.38726 * 120.03519 * 359.49058 * 7 6 5 16 16 C 1.38076 * 120.01633 * 0.50625 * 15 7 6 17 17 C 1.48047 * 120.00158 * 179.97438 * 2 1 3 18 18 C 1.39554 * 120.02327 * 179.72922 * 17 2 1 19 19 C 1.37867 * 119.97238 * 179.71522 * 18 17 2 20 20 C 1.39351 * 120.02511 * 0.53659 * 19 18 17 21 Xx 1.56998 * 119.97513 * 179.74185 * 20 19 18 22 21 O 1.42003 * 119.99661 * 180.02562 * 21 20 19 23 22 O 1.41997 * 120.00204 * 0.02562 * 21 20 19 24 23 C 1.39344 * 120.04700 * 359.75942 * 20 19 18 25 24 C 1.37865 * 120.02503 * 359.96015 * 24 20 19 26 25 H 0.96994 * 119.99770 * 185.28456 * 3 2 1 27 26 H 1.08003 * 120.00951 * 359.97438 * 5 4 3 28 27 H 1.07998 * 119.99044 * 179.97438 * 6 5 4 29 28 H 1.08996 * 109.46670 * 299.99626 * 9 8 7 30 29 H 1.08998 * 109.47137 * 59.99619 * 9 8 7 31 30 H 1.08003 * 119.99740 * 180.23447 * 15 7 6 32 31 H 1.08001 * 120.01411 * 179.72383 * 16 15 7 33 32 H 1.07992 * 120.01159 * 359.97438 * 18 17 2 34 33 H 1.07997 * 119.98555 * 180.27083 * 19 18 17 35 34 H 0.96703 * 113.99552 * 180.02562 * 22 21 20 36 35 H 0.96697 * 113.99984 * 179.97438 * 23 21 20 37 36 H 1.08006 * 119.99100 * 179.97438 * 24 20 19 38 37 H 1.08004 * 120.01382 * 179.97438 * 25 24 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2154 0.0000 0.0000 3 7 1.8893 1.1673 0.0000 4 6 1.1937 2.3772 0.1116 5 6 0.0330 2.4437 0.8712 6 6 -0.6528 3.6372 0.9803 7 6 -0.1855 4.7683 0.3271 8 8 -0.8644 5.9418 0.4306 9 6 -0.3267 7.0662 -0.2686 10 6 -1.2067 8.2680 -0.0394 11 7 -2.2362 8.6411 -0.7782 12 7 -2.7259 9.7123 -0.2536 13 7 -2.0299 10.0242 0.7841 14 7 -1.0920 9.1523 0.9352 15 6 0.9767 4.7040 -0.4275 16 6 1.6637 3.5113 -0.5376 17 6 1.9557 -1.2821 0.0006 18 6 3.3512 -1.2826 -0.0051 19 6 4.0395 -2.4772 0.0013 20 6 3.3423 -3.6837 0.0023 21 8 3.4173 -6.2731 0.0039 22 8 5.5473 -5.0433 0.0043 23 6 1.9489 -3.6843 0.0017 24 6 1.2585 -2.4909 0.0011 25 1 2.8562 1.1691 -0.0774 26 1 -0.3337 1.5620 1.3758 27 1 -1.5557 3.6890 1.5707 28 1 0.6779 7.2758 0.0986 29 1 -0.2850 6.8450 -1.3350 30 1 1.3420 5.5859 -0.9327 31 1 2.5661 3.4602 -1.1288 32 1 3.8917 -0.3477 -0.0104 33 1 5.1195 -2.4778 0.0013 34 1 3.9858 -7.0554 0.0051 35 1 5.9406 -5.9267 0.0054 36 1 1.4094 -4.6200 0.0021 37 1 0.1785 -2.4916 0.0003 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300019710643.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:18:43 Heat of formation + Delta-G solvation = 119.427732 kcal Electronic energy + Delta-G solvation = -26725.474500 eV Core-core repulsion = 22318.468836 eV Total energy + Delta-G solvation = -4407.005664 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.115 amu Computer time = 2.72 seconds Orbital eigenvalues (eV) -43.51703 -42.10827 -41.02299 -40.03955 -38.35655 -35.76240 -33.24311 -33.09548 -33.05258 -32.85249 -32.58355 -32.53898 -31.99412 -29.68609 -27.99265 -25.27988 -24.29261 -24.10106 -23.12109 -23.04494 -22.08038 -21.36979 -19.76609 -19.23811 -18.38002 -17.30976 -16.97178 -16.70159 -16.47146 -16.34162 -16.30317 -16.23375 -15.88256 -15.70437 -15.32464 -15.19318 -14.99370 -14.77102 -14.53828 -14.46479 -14.19351 -13.87120 -13.76769 -13.38696 -12.91803 -12.80312 -12.18069 -11.91807 -11.42269 -11.39464 -11.36576 -11.25952 -10.95074 -10.89273 -10.86887 -10.82016 -10.81813 -10.23424 -10.22047 -9.98413 -8.74361 -6.61207 -2.99691 -1.12347 -0.44260 0.30600 0.36436 1.27972 1.53278 1.70842 2.01593 2.15688 2.71273 2.73781 2.80485 3.06473 3.09874 3.36849 3.42990 3.54931 3.88951 3.95710 3.97904 4.09189 4.13687 4.25357 4.32311 4.40204 4.46808 4.51395 4.56459 4.72947 4.84880 4.89708 5.04554 5.12381 5.25677 5.35639 5.40328 5.47688 5.68604 5.84281 6.11465 6.26333 6.37255 6.46832 6.55554 6.91823 8.85795 Molecular weight = 327.12amu Principal moments of inertia in cm(-1) A = 0.048133 B = 0.001782 C = 0.001741 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 581.580028 B =15712.340765 C =16082.168664 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.539 6.539 2 C 0.563 3.437 3 N -0.640 5.640 4 C 0.098 3.902 5 C -0.081 4.081 6 C -0.155 4.155 7 C 0.102 3.898 8 O -0.340 6.340 9 C 0.191 3.809 10 C 0.049 3.951 11 N -0.388 5.388 12 N -0.211 5.211 13 N -0.211 5.211 14 N -0.387 5.387 15 C -0.194 4.194 16 C -0.080 4.080 17 C -0.114 4.114 18 C -0.006 4.006 19 C -0.101 4.101 20 C 0.346 3.654 21 O -0.741 6.741 22 O -0.730 6.730 23 C -0.107 4.107 24 C 0.001 3.999 25 H 0.432 0.568 26 H 0.141 0.859 27 H 0.122 0.878 28 H 0.097 0.903 29 H 0.094 0.906 30 H 0.148 0.852 31 H 0.175 0.825 32 H 0.220 0.780 33 H 0.195 0.805 34 H 0.335 0.665 35 H 0.337 0.663 36 H 0.184 0.816 37 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.281 -26.587 -2.114 31.779 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.416 6.416 2 C 0.351 3.649 3 N -0.288 5.288 4 C 0.005 3.995 5 C -0.101 4.101 6 C -0.174 4.174 7 C 0.056 3.944 8 O -0.253 6.253 9 C 0.113 3.887 10 C -0.233 4.233 11 N -0.254 5.254 12 N -0.203 5.203 13 N -0.203 5.203 14 N -0.252 5.252 15 C -0.213 4.213 16 C -0.100 4.100 17 C -0.117 4.117 18 C -0.024 4.024 19 C -0.118 4.118 20 C 0.339 3.661 21 O -0.573 6.573 22 O -0.561 6.561 23 C -0.125 4.125 24 C -0.017 4.017 25 H 0.274 0.726 26 H 0.158 0.842 27 H 0.140 0.860 28 H 0.115 0.885 29 H 0.112 0.888 30 H 0.166 0.834 31 H 0.192 0.808 32 H 0.237 0.763 33 H 0.212 0.788 34 H 0.170 0.830 35 H 0.172 0.828 36 H 0.201 0.799 37 H 0.211 0.789 Dipole moment (debyes) X Y Z Total from point charges 14.870 -24.370 -1.835 28.608 hybrid contribution 1.644 -2.565 -0.062 3.047 sum 16.514 -26.935 -1.897 31.652 Atomic orbital electron populations 1.90902 1.14680 1.87235 1.48744 1.18137 0.86842 0.83569 0.76321 1.43037 1.11618 1.02609 1.71512 1.17458 0.95605 0.86318 1.00144 1.20902 0.95059 0.96565 0.97540 1.20417 1.02532 0.90922 1.03550 1.19468 0.92588 0.85353 0.96953 1.86136 1.52047 1.17394 1.69729 1.20346 0.93354 0.78137 0.96858 1.25746 1.00690 1.01439 0.95460 1.74589 1.11303 1.10109 1.29398 1.77933 1.24941 1.10222 1.07233 1.77931 1.04049 1.22934 1.15385 1.74583 1.21339 1.04597 1.24731 1.21368 0.95753 1.01004 1.03209 1.20992 1.01368 0.89877 0.97737 1.20270 0.94475 0.93399 1.03547 1.21826 0.91165 0.95734 0.93644 1.21889 1.06107 0.83919 0.99849 1.28984 0.80284 0.49432 1.07413 1.93424 1.33609 1.30247 1.99986 1.93401 1.37573 1.25190 1.99986 1.21744 0.88356 1.01805 1.00576 1.21481 1.02175 0.85169 0.92842 0.72603 0.84173 0.86037 0.88477 0.88778 0.83413 0.80803 0.76335 0.78778 0.82995 0.82799 0.79923 0.78881 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.54 -9.15 14.02 -3.85 -0.05 -9.20 16 2 C 0.56 4.31 7.52 86.84 0.65 4.96 16 3 N -0.64 -3.14 5.29 -305.80 -1.62 -4.76 16 4 C 0.10 1.39 6.28 38.14 0.24 1.63 16 5 C -0.08 -1.68 8.65 22.38 0.19 -1.49 16 6 C -0.15 -4.24 9.98 22.35 0.22 -4.02 16 7 C 0.10 3.07 6.69 22.50 0.15 3.22 16 8 O -0.34 -13.63 10.12 -93.19 -0.94 -14.57 16 9 C 0.19 7.53 5.36 71.24 0.38 7.91 16 10 C 0.05 2.67 7.99 138.59 1.11 3.78 16 11 N -0.39 -23.30 12.43 -51.30 -0.64 -23.94 16 12 N -0.21 -13.41 13.47 37.02 0.50 -12.91 16 13 N -0.21 -13.37 13.47 37.02 0.50 -12.87 16 14 N -0.39 -23.10 12.43 -51.30 -0.64 -23.74 16 15 C -0.19 -4.15 9.03 22.35 0.20 -3.95 16 16 C -0.08 -1.07 9.96 22.38 0.22 -0.85 16 17 C -0.11 -0.12 5.88 -20.04 -0.12 -0.24 16 18 C -0.01 0.03 9.53 22.50 0.21 0.24 16 19 C -0.10 -0.17 9.74 22.45 0.22 0.05 16 20 C 0.35 3.53 9.79 22.80 0.22 3.76 16 21 O -0.74 -21.76 17.23 -127.47 -2.20 -23.95 16 22 O -0.73 -20.25 17.23 -127.47 -2.20 -22.44 16 23 C -0.11 -0.61 9.73 22.45 0.22 -0.39 16 24 C 0.00 0.00 9.58 22.50 0.22 0.22 16 25 H 0.43 -2.15 6.86 -92.71 -0.64 -2.79 16 26 H 0.14 2.82 6.41 -2.91 -0.02 2.81 16 27 H 0.12 3.48 8.06 -2.91 -0.02 3.46 16 28 H 0.10 3.25 7.65 -2.39 -0.02 3.24 16 29 H 0.09 3.21 7.67 -2.39 -0.02 3.19 16 30 H 0.15 2.77 6.29 -2.91 -0.02 2.75 16 31 H 0.17 0.74 8.06 -2.91 -0.02 0.71 16 32 H 0.22 -2.99 6.40 -2.91 -0.02 -3.01 16 33 H 0.20 0.19 7.75 -2.91 -0.02 0.17 16 34 H 0.34 8.51 8.90 -74.05 -0.66 7.85 16 35 H 0.34 8.14 8.90 -74.06 -0.66 7.48 16 36 H 0.18 1.23 7.76 -2.91 -0.02 1.21 16 37 H 0.19 0.20 7.64 -2.91 -0.02 0.18 16 Total: -1.00 -101.20 339.73 -5.10 -106.30 By element: Atomic # 1 Polarization: 29.41 SS G_CDS: -2.16 Total: 27.24 kcal Atomic # 6 Polarization: 10.49 SS G_CDS: 4.35 Total: 14.83 kcal Atomic # 7 Polarization: -76.32 SS G_CDS: -1.90 Total: -78.21 kcal Atomic # 8 Polarization: -64.78 SS G_CDS: -5.39 Total: -70.17 kcal Total: -101.20 -5.10 -106.30 kcal The number of atoms in the molecule is 37 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019710643.mol2 38 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 225.730 kcal (2) G-P(sol) polarization free energy of solvation -101.203 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 124.527 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.099 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -106.302 kcal (6) G-S(sol) free energy of system = (1) + (5) 119.428 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.72 seconds